N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide

C23H24N2O6 — CID 649230

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)N(Cc1ccc2c(c1)OCO2)CC1CCCO1
InChIInChI=1S/C23H24N2O6/c26-22(13-25-18-5-1-2-6-19(18)29-14-23(25)27)24(12-17-4-3-9-28-17)11-16-7-8-20-21(10-16)31-15-30-20/h1-2,5-8,10,17H,3-4,9,11-15H2
InChIKeyIPQLIOJSLPMIKU-UHFFFAOYSA-N
MW424.45 g/mol
LogP2.35
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 649230) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
PubChem CID649230
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CN1C(=O)COc2ccccc21)N(Cc1ccc2c(c1)OCO2)CC1CCCO1
InChIInChI=1S/C23H24N2O6/c26-22(13-25-18-5-1-2-6-19(18)29-14-23(25)27)24(12-17-4-3-9-28-17)11-16-7-8-20-21(10-16)31-15-30-20/h1-2,5-8,10,17H,3-4,9,11-15H2
InChIKeyIPQLIOJSLPMIKU-UHFFFAOYSA-N
XLogP2.35
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-Benzo[1,3]dioxol-5-yl-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-acrylamide
CID 10961112
1-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(2-propan-2-yloxyphenyl)piperazine
CID 134149596
(2E)-3-(1,3-benzodioxol-5-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 1148765
3-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1-phenylpyrrolidine-2,5-dione
CID 2839673
1-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 11638677
N-Benzo[1,3]dioxol-5-yl-2-(2-methyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetamide
CID 646711
4-Benzo[1,3]dioxol-5-ylmethyl-2,6-dimethyl-4H-benzo[1,4]oxazin-3-one
CID 647374
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-1-((R)-2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 1946142
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-(2-ethyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-acetamide
CID 3155021
N-(3,4-Dimethoxy-benzyl)-2-(3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3224942
N-(3,4-Dimethoxy-benzyl)-2-(2,6-dimethyl-3-oxo-2,3-dihydro-benzo[1,4]oxazin-4-yl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3225036
N-(1,3-benzodioxol-5-ylmethyl)-3-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)propanamide
CID 3241027

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide (CID 649230) is N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide is O=C(CN1C(=O)COc2ccccc21)N(Cc1ccc2c(c1)OCO2)CC1CCCO1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is IPQLIOJSLPMIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c26-22(13-25-18-5-1-2-6-19(18)29-14-23(25)27)24(12-17-4-3-9-28-17)11-16-7-8-20-21(10-16)31-15-30-20/h1-2,5-8,10,17H,3-4,9,11-15H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 424.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 649230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).